LiYb4RuC8

High-Entropy Materials HEA

MP-ID: mp-3250068 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiYb4RuC8

MP-ID

mp-3250068

Elements

Sites

Density

7.5191

g/cm³

Volume

197.93

Å³

Cell a

6.7454

Cell b

6.7454

Cell c

6.7454

α Angle

134.55

β Angle

108.30

γ Angle

89.11

Space Group

I222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.51	6.1040	10.7	(1,0,0)
14.51	6.1040	10.7	(0,1,-1)
18.46	4.8065	2.4	(1,1,-1)
19.37	4.5818	6.6	(0,1,0)
20.41	4.3506	9.3	(1,-1,0)
22.51	3.9506	5.7	(1,-1,1)
27.66	3.2255	92.4	(2,0,-1)
27.66	3.2255	30.8	(1,1,-2)
29.26	3.0520	3.1	(2,0,0)
29.26	3.0520	3.1	(0,2,-2)
29.86	2.9920	100.0	(1,-2,1)
29.86	2.9920	33.3	(0,1,-2)
30.09	2.9694	63.6	(2,1,-1)
32.81	2.7297	1.5	(1,2,-1)
32.81	2.7297	1.5	(2,1,-2)
34.42	2.6059	35.5	(1,-1,-1)
35.34	2.5401	36.1	(2,-1,1)
37.42	2.4033	16.1	(2,2,-2)
37.53	2.3966	8.2	(1,-2,0)
37.53	2.3966	24.5	(0,1,1)
39.33	2.2909	5.6	(0,2,0)
39.33	2.2909	5.6	(2,0,-2)
40.15	2.2458	7.4	(2,1,0)
40.15	2.2458	2.5	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.30183

eV/atom

Energy/atom

-18.40945

eV/atom

Energy above Hull

0.0389

eV/atom

Uncorrected Energy

-18.4095

eV/atom

Volume/atom

14.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.9178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6939

smaller = more stable mixing

VEC

6.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250068

Reference Citation

The crystal structure and related material properties of LiYb4RuC8 were obtained from the Materials Project database (MP-ID: mp-3250068, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiYb4RuC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74542022
_cell_length_b   6.74542047
_cell_length_c   6.74541890
_cell_angle_alpha   134.54825716
_cell_angle_beta   108.29850429
_cell_angle_gamma   89.11317017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb4RuC8
_chemical_formula_sum   'Li1 Yb4 Ru1 C8'
_cell_volume   197.93129931
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.25000000  0.25000000  1.0
  Yb  Yb1  1  0.20009167  0.34304319  0.84509544  1.0
  Yb  Yb2  1  0.79990833  0.64500377  0.14295152  1.0
  Yb  Yb3  1  0.49794674  0.85499623  0.65490456  1.0
  Yb  Yb4  1  0.50205326  0.15695681  0.35704848  1.0
  Ru  Ru5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.78944371  0.13464351  0.67103643  1.0
  C  C7  1  0.21055629  0.88159172  0.34519781  1.0
  C  C8  1  0.46360509  0.61840828  0.82896357  1.0
  C  C9  1  0.53639491  0.36535649  0.15480219  1.0
  C  C10  1  0.88667065  0.02825246  0.76015304  1.0
  C  C11  1  0.11332935  0.87348238  0.14158181  1.0
  C  C12  1  0.26809943  0.62651762  0.73984696  1.0
  C  C13  1  0.73190057  0.47174754  0.35841819  1.0

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